N-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-methylsulfanylphenyl]acetamide

C21H22N4O2S2 — CID 55770035

IUPACN-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-methylsulfanylphenyl]acetamide
SMILESCSc1cc(C(=O)CSc2nnc(C)n2Cc2ccccc2)ccc1NC(C)=O
InChIInChI=1S/C21H22N4O2S2/c1-14-23-24-21(25(14)12-16-7-5-4-6-8-16)29-13-19(27)17-9-10-18(22-15(2)26)20(11-17)28-3/h4-11H,12-13H2,1-3H3,(H,22,26)
InChIKeyALXDXRJYVDTMOR-UHFFFAOYSA-N
MW426.57 g/mol
LogP4.29
Rot. Bonds8

About N-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-methylsulfanylphenyl]acetamide

N-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-methylsulfanylphenyl]acetamide (PubChem CID 55770035) has the molecular formula C21H22N4O2S2 and a molecular weight of 426.57 g/mol. Its IUPAC name is N-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-methylsulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-methylsulfanylphenyl]acetamide
PubChem CID55770035
Molecular FormulaC21H22N4O2S2
Molecular Weight426.57 g/mol
Exact Mass426.12
IUPAC NameN-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-methylsulfanylphenyl]acetamide
SMILESCSc1cc(C(=O)CSc2nnc(C)n2Cc2ccccc2)ccc1NC(C)=O
InChIInChI=1S/C21H22N4O2S2/c1-14-23-24-21(25(14)12-16-7-5-4-6-8-16)29-13-19(27)17-9-10-18(22-15(2)26)20(11-17)28-3/h4-11H,12-13H2,1-3H3,(H,22,26)
InChIKeyALXDXRJYVDTMOR-UHFFFAOYSA-N
XLogP4.29
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-3-methylbutanamide
CID 7988904
N-[2-methylsulfanyl-4-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
CID 55770220
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 7988926
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propylphenyl)ethanone
CID 112785567
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone
CID 2089255
N-[2-methylsulfanyl-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
CID 47045881
N-(4-acetylphenyl)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1151545
N-[4-(2-imidazo[1,5-a]pyridin-3-ylsulfanylacetyl)-2-methylsulfanylphenyl]acetamide
CID 47045898
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 1151547
6-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3H-1,3-benzoxazol-2-one
CID 8852152
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide
CID 18272078
N-[2-methylsulfanyl-4-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
CID 47045910

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-methylsulfanylphenyl]acetamide?
The IUPAC name of N-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-methylsulfanylphenyl]acetamide (CID 55770035) is N-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-methylsulfanylphenyl]acetamide.
What is the SMILES notation for N-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-methylsulfanylphenyl]acetamide?
The canonical SMILES for N-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-methylsulfanylphenyl]acetamide is CSc1cc(C(=O)CSc2nnc(C)n2Cc2ccccc2)ccc1NC(C)=O.
What is the InChIKey of N-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-methylsulfanylphenyl]acetamide?
The InChIKey is ALXDXRJYVDTMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S2/c1-14-23-24-21(25(14)12-16-7-5-4-6-8-16)29-13-19(27)17-9-10-18(22-15(2)26)20(11-17)28-3/h4-11H,12-13H2,1-3H3,(H,22,26).
What are the key properties of N-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-methylsulfanylphenyl]acetamide?
N-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-methylsulfanylphenyl]acetamide has a molecular weight of 426.57 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-methylsulfanylphenyl]acetamide is sourced from PubChem (CID 55770035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).